[(2R)-1-oxo-1-[[(1R)-1-phenylbutyl]amino]propan-2-yl] 3-chloro-4,5-dimethoxybenzoate

C22H26ClNO5 — CID 9457834

IUPAC[(2R)-1-oxo-1-[[(1R)-1-phenylbutyl]amino]propan-2-yl] 3-chloro-4,5-dimethoxybenzoate
SMILESCCC[C@@H](NC(=O)[C@@H](C)OC(=O)c1cc(Cl)c(OC)c(OC)c1)c1ccccc1
InChIInChI=1S/C22H26ClNO5/c1-5-9-18(15-10-7-6-8-11-15)24-21(25)14(2)29-22(26)16-12-17(23)20(28-4)19(13-16)27-3/h6-8,10-14,18H,5,9H2,1-4H3,(H,24,25)/t14-,18-/m1/s1
InChIKeyJFNHUCGCZWOBHV-RDTXWAMCSA-N
MW419.91 g/mol
LogP4.56
Rot. Bonds9

About [(2R)-1-oxo-1-[[(1R)-1-phenylbutyl]amino]propan-2-yl] 3-chloro-4,5-dimethoxybenzoate

[(2R)-1-oxo-1-[[(1R)-1-phenylbutyl]amino]propan-2-yl] 3-chloro-4,5-dimethoxybenzoate (PubChem CID 9457834) has the molecular formula C22H26ClNO5 and a molecular weight of 419.91 g/mol. Its IUPAC name is [(2R)-1-oxo-1-[[(1R)-1-phenylbutyl]amino]propan-2-yl] 3-chloro-4,5-dimethoxybenzoate.

Molecular Properties

Compound Name[(2R)-1-oxo-1-[[(1R)-1-phenylbutyl]amino]propan-2-yl] 3-chloro-4,5-dimethoxybenzoate
PubChem CID9457834
Molecular FormulaC22H26ClNO5
Molecular Weight419.91 g/mol
Exact Mass419.15
IUPAC Name[(2R)-1-oxo-1-[[(1R)-1-phenylbutyl]amino]propan-2-yl] 3-chloro-4,5-dimethoxybenzoate
SMILESCCC[C@@H](NC(=O)[C@@H](C)OC(=O)c1cc(Cl)c(OC)c(OC)c1)c1ccccc1
InChIInChI=1S/C22H26ClNO5/c1-5-9-18(15-10-7-6-8-11-15)24-21(25)14(2)29-22(26)16-12-17(23)20(28-4)19(13-16)27-3/h6-8,10-14,18H,5,9H2,1-4H3,(H,24,25)/t14-,18-/m1/s1
InChIKeyJFNHUCGCZWOBHV-RDTXWAMCSA-N
XLogP4.56
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.91
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(2R)-1-oxo-1-[[(1R)-1-phenylbutyl]amino]propan-2-yl] 3-chloro-4,5-dimethoxybenzoate with MolForge

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Related Compounds

[2-oxo-2-(1-phenylbutylamino)ethyl] 3-chloro-4,5-dimethoxybenzoate
CID 55366060
[1-oxo-1-(1-phenylbutylamino)propan-2-yl] 4-methoxy-3-nitrobenzoate
CID 55366676
[1-oxo-1-(1-phenylbutylamino)propan-2-yl] 2-hydroxy-3-methoxybenzoate
CID 55366346
[(2S)-1-(naphthalen-1-ylamino)-1-oxopropan-2-yl] 3-chloro-4,5-dimethoxybenzoate
CID 7362863
[(2S)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 3-chloro-4,5-dimethoxybenzoate
CID 7362872
[(2R)-1-amino-1-oxopropan-2-yl] 3-chloro-4,5-dimethoxybenzoate
CID 7362860
[2-[[(1R)-3-methyl-1-phenylbutyl]amino]-2-oxoethyl] 3-chloro-4,5-dimethoxybenzoate
CID 8565935
[(2S)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 3-chloro-4,5-dimethoxybenzoate
CID 7681304
[(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 3-chloro-4,5-dimethoxybenzoate
CID 7681280
3-chloro-4,5-dimethoxy-N-[(2R)-2-phenylpropyl]benzamide
CID 9301624
[(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 3-chloro-4,5-dimethoxybenzoate
CID 7681238
[(2R)-1-(methoxycarbonylamino)-1-oxopropan-2-yl] 3-chloro-5-methoxy-4-propoxybenzoate
CID 8578851

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-oxo-1-[[(1R)-1-phenylbutyl]amino]propan-2-yl] 3-chloro-4,5-dimethoxybenzoate?
The IUPAC name of [(2R)-1-oxo-1-[[(1R)-1-phenylbutyl]amino]propan-2-yl] 3-chloro-4,5-dimethoxybenzoate (CID 9457834) is [(2R)-1-oxo-1-[[(1R)-1-phenylbutyl]amino]propan-2-yl] 3-chloro-4,5-dimethoxybenzoate.
What is the SMILES notation for [(2R)-1-oxo-1-[[(1R)-1-phenylbutyl]amino]propan-2-yl] 3-chloro-4,5-dimethoxybenzoate?
The canonical SMILES for [(2R)-1-oxo-1-[[(1R)-1-phenylbutyl]amino]propan-2-yl] 3-chloro-4,5-dimethoxybenzoate is CCC[C@@H](NC(=O)[C@@H](C)OC(=O)c1cc(Cl)c(OC)c(OC)c1)c1ccccc1.
What is the InChIKey of [(2R)-1-oxo-1-[[(1R)-1-phenylbutyl]amino]propan-2-yl] 3-chloro-4,5-dimethoxybenzoate?
The InChIKey is JFNHUCGCZWOBHV-RDTXWAMCSA-N. The full InChI is InChI=1S/C22H26ClNO5/c1-5-9-18(15-10-7-6-8-11-15)24-21(25)14(2)29-22(26)16-12-17(23)20(28-4)19(13-16)27-3/h6-8,10-14,18H,5,9H2,1-4H3,(H,24,25)/t14-,18-/m1/s1.
What are the key properties of [(2R)-1-oxo-1-[[(1R)-1-phenylbutyl]amino]propan-2-yl] 3-chloro-4,5-dimethoxybenzoate?
[(2R)-1-oxo-1-[[(1R)-1-phenylbutyl]amino]propan-2-yl] 3-chloro-4,5-dimethoxybenzoate has a molecular weight of 419.91 g/mol, XLogP of 4.56, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-oxo-1-[[(1R)-1-phenylbutyl]amino]propan-2-yl] 3-chloro-4,5-dimethoxybenzoate is sourced from PubChem (CID 9457834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).